Abstract:Through density functional theory (DFT), the sensitivity of the Pt-doped and the pristine BC3 nanosheets to ibuprofen (IBP) was scrutinized. The IBP drug does not impact the electronic properties evaluated for the pristine BC3. However, its sensitivity and reactivity are increased to the IBP drug to a great extent after doping it by Pt. Unlike the pristine BC3, the adsorption of the IBP drug decreases the HOMO-LUMO gap associated with the Pt-doped BC3 sheet from 1.29 to 1.04 eV, which improves the electrical c… Show more
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